Mg4Si7

传统材料 TRA

MP-ID: mp-1074147 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074147

Elements

Sites

Density

2.3814

g/cm³

Volume

409.77

Å³

Cell a

4.2658

Cell b

7.1277

Cell c

13.6544

α Angle

87.19

β Angle

84.17

γ Angle

83.13

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
6.51	13.5744	17.0	(0,0,1)
12.52	7.0715	15.3	(0,1,0)
13.04	6.7872	2.7	(0,0,2)
13.90	6.3699	10.1	(0,1,1)
14.34	6.1776	8.6	(0,1,-1)
17.77	4.9908	6.9	(0,1,2)
19.62	4.5248	1.9	(0,0,3)
21.46	4.1404	4.1	(1,0,1)
22.68	3.9201	33.1	(1,0,-1)
22.93	3.8778	11.6	(0,1,3)
23.29	3.8200	1.8	(1,1,0)
23.51	3.7848	3.3	(1,1,1)
23.74	3.7482	12.1	(0,1,-3)
23.75	3.7465	8.3	(1,0,2)
25.19	3.5358	3.7	(0,2,0)
25.50	3.4935	15.9	(1,1,2)
25.82	3.4500	2.2	(1,-1,0)
25.93	3.4355	14.4	(1,0,-2)
26.26	3.3936	4.3	(0,0,4)
26.26	3.3932	1.3	(1,-1,1)
26.28	3.3908	2.5	(0,2,-1)
27.49	3.2443	4.0	(1,0,3)
28.01	3.1857	2.7	(1,1,-2)
28.02	3.1850	16.1	(0,2,2)

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Energy Properties

Formation Energy/atom

0.17124

eV/atom

Energy/atom

-3.87413

eV/atom

Energy above Hull

0.2305

eV/atom

Uncorrected Energy

-3.9193

eV/atom

Volume/atom

18.63

Å³

c/a Ratio

3.2009

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.636

Element Family

N/A

Solute Fraction

0.364

Interstitial Fraction

0.636

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdbb aaaczvxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074147

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074147, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26578300
_cell_length_b   7.12765659
_cell_length_c   13.65444234
_cell_angle_alpha   87.18664851
_cell_angle_beta   84.17472004
_cell_angle_gamma   83.12806499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   409.76594557
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mg  Mg0  1  0.82971200  0.13393600  0.08141200  1.0
  Mg  Mg1  1  0.66759700  0.36656500  0.48965900  1.0
  Mg  Mg2  1  0.14464500  0.19248400  0.64736000  1.0
  Mg  Mg3  1  0.19713900  0.57377200  0.34050300  1.0
  Mg  Mg4  1  0.72586500  0.55744200  0.15491100  1.0
  Mg  Mg5  1  0.09512000  0.48164800  0.80825500  1.0
  Mg  Mg6  1  0.11398600  0.65169200  0.57183500  1.0
  Mg  Mg7  1  0.20587400  0.06482700  0.42094600  1.0
  Si  Si8  1  0.29578000  0.41825600  0.04134700  1.0
  Si  Si9  1  0.44052100  0.84909800  0.01752800  1.0
  Si  Si10  1  0.00085900  0.70905800  0.96681600  1.0
  Si  Si11  1  0.36357700  0.15582300  0.93492200  1.0
  Si  Si12  1  0.64609000  0.75376700  0.43821200  1.0
  Si  Si13  1  0.68689300  0.98112700  0.56281300  1.0
  Si  Si14  1  0.87863100  0.16297700  0.84977100  1.0
  Si  Si15  1  0.30314400  0.90574600  0.19222900  1.0
  Si  Si16  1  0.72460500  0.26010000  0.30080500  1.0
  Si  Si17  1  0.00889700  0.86016800  0.79559500  1.0
  Si  Si18  1  0.60037500  0.46270900  0.67885800  1.0
  Si  Si19  1  0.25166800  0.25675000  0.20908300  1.0
  Si  Si20  1  0.76917900  0.91221100  0.28035300  1.0
  Si  Si21  1  0.55705200  0.79347500  0.71326500  1.0

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